2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine

C23H22N4O3S — CID 18269381

IUPAC2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(OC)c(/C=N/Nc2nc(C)nc3sc(-c4ccccc4)cc23)c(OC)c1
InChIInChI=1S/C23H22N4O3S/c1-14-25-22(17-12-21(31-23(17)26-14)15-8-6-5-7-9-15)27-24-13-18-19(29-3)10-16(28-2)11-20(18)30-4/h5-13H,1-4H3,(H,25,26,27)/b24-13+
InChIKeyFOYQYVHZELORQI-ZMOGYAJESA-N
MW434.52 g/mol
LogP5.14
Rot. Bonds7

About 2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine

2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18269381) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine
PubChem CID18269381
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(OC)c(/C=N/Nc2nc(C)nc3sc(-c4ccccc4)cc23)c(OC)c1
InChIInChI=1S/C23H22N4O3S/c1-14-25-22(17-12-21(31-23(17)26-14)15-8-6-5-7-9-15)27-24-13-18-19(29-3)10-16(28-2)11-20(18)30-4/h5-13H,1-4H3,(H,25,26,27)/b24-13+
InChIKeyFOYQYVHZELORQI-ZMOGYAJESA-N
XLogP5.14
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine (CID 18269381) is 2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine is COc1cc(OC)c(/C=N/Nc2nc(C)nc3sc(-c4ccccc4)cc23)c(OC)c1.
What is the InChIKey of 2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is FOYQYVHZELORQI-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-14-25-22(17-12-21(31-23(17)26-14)15-8-6-5-7-9-15)27-24-13-18-19(29-3)10-16(28-2)11-20(18)30-4/h5-13H,1-4H3,(H,25,26,27)/b24-13+.
What are the key properties of 2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 434.52 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18269381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).